2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]acetic acid

• ChemBase ID: 260977
• Molecular Formular: C7H7N3O5
• Molecular Mass: 213.14758
• Monoisotopic Mass: 213.03857034
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C7H7N3O5/c11-4(12)2-8-5(13)3-1-9-7(15)10-6(3)14/h1H,2H2,(H,8,13)(H,11,12)(H2,9,10,14,15)
• InChIKey: HNEYLBPIDFRPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]acetic acid
• IUPAC Traditional name: [(2,4-dioxo-1,3-dihydropyrimidin-5-yl)formamido]acetic acid
• Synonyms: 2-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD11168933
• PubChem SID: 164316887
• PubChem CID: 28773302

CALCULATED PROPERTIES

• Acid pKa: 3.3461227
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.512479
• LogD (pH = 7.4): -5.8005238
• Log P: -2.373331
• Molar Refractivity: 44.8471 cm^3
• Polarizability: 17.176973 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): -1.8

Product Information

• Purity: 95%